7-(hydroxymethyl)-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase编号: 420858
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C16H21N5O3/c1-11(2)21-9-15(18-19-21)17-16(23)20-5-6-24-14-4-3-12(10-22)7-13(14)8-20/h3-4,7,9,11,22H,5-6,8,10H2,1-2H3,(H,17,23)
• InChIKey: PBAHUTZNMGODRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(hydroxymethyl)-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC传统名: 7-(hydroxymethyl)-N-(1-isopropyl-1,2,3-triazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• 别名: 7-(hydroxymethyl)-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3675127
• LogD (pH = 7.4): 1.3673702
• Log P: 1.3675146
• 摩尔折射率: 102.0551 cm^3
• 极化性: 33.45968 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.49
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3